1-(5-ethoxyfuran-2-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 550787
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)OCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H29N5O3/c1-3-27-18-7-6-16(28-18)20(26)25-12-8-15(9-13-25)19-22-21-17(23(19)2)14-24-10-4-5-11-24/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: VELIPTRFHYYIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethoxyfuran-2-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethoxyfuran-2-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-ethoxy-2-furoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95256895
• LogD (pH = 7.4): 0.42592567
• Log P: 0.57779455
• 摩尔折射率: 107.5011 cm^3
• 极化性: 40.21224 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.95
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6